4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide

C17H20N4O — CID 70420716

IUPAC4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide
SMILESCCc1cccc(NC(=O)c2ccc(CN=C(N)N)cc2)c1
InChIInChI=1S/C17H20N4O/c1-2-12-4-3-5-15(10-12)21-16(22)14-8-6-13(7-9-14)11-20-17(18)19/h3-10H,2,11H2,1H3,(H,21,22)(H4,18,19,20)
InChIKeyDQOQGBAHUSSCKT-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.27
Rot. Bonds5

About 4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide

4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide (PubChem CID 70420716) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide
PubChem CID70420716
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide
SMILESCCc1cccc(NC(=O)c2ccc(CN=C(N)N)cc2)c1
InChIInChI=1S/C17H20N4O/c1-2-12-4-3-5-15(10-12)21-16(22)14-8-6-13(7-9-14)11-20-17(18)19/h3-10H,2,11H2,1H3,(H,21,22)(H4,18,19,20)
InChIKeyDQOQGBAHUSSCKT-UHFFFAOYSA-N
XLogP2.27
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(carbamoylamino)methyl]-N-(3-ethylphenyl)benzamide
CID 29352763
N-[3-(aminomethyl)phenyl]-4-ethylbenzamide
CID 18072148
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
methyl 4-[(3-ethylphenyl)carbamoyl]benzoate
CID 7935129
4-ethyl-N-[3-(methylaminomethyl)phenyl]benzamide
CID 43601942
4-[(diaminomethylideneamino)methyl]-N-(4-hydroxyphenyl)benzamide
CID 14211292
N-(3-benzamidophenyl)-4-ethylbenzamide
CID 17102471
N-(3-ethylphenyl)-4-methylsulfonylbenzamide
CID 26880057
3-amino-N-(3-ethylphenyl)-4-methylbenzamide
CID 16793362
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
3-amino-4-bromo-N-(3-ethylphenyl)benzamide
CID 61090789
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127

Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide?
The IUPAC name of 4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide (CID 70420716) is 4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide.
What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide?
The canonical SMILES for 4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide is CCc1cccc(NC(=O)c2ccc(CN=C(N)N)cc2)c1.
What is the InChIKey of 4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide?
The InChIKey is DQOQGBAHUSSCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-2-12-4-3-5-15(10-12)21-16(22)14-8-6-13(7-9-14)11-20-17(18)19/h3-10H,2,11H2,1H3,(H,21,22)(H4,18,19,20).
What are the key properties of 4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide?
4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide has a molecular weight of 296.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide is sourced from PubChem (CID 70420716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).